Organometallic Nanojunctions Probed by Different Chemistries: Thermo-, Photo-, and Mechano-Chemistry

  • Martin Konôpka
  • Robert Turanský
  • Nikos L. Doltsinis
  • Dominik Marx
  • Ivan Štich
Part of the Advances in Solid State Physics book series (ASSP, volume 48)


Based on ab-initio simulations, three different types of chemistry, namely thermo-, photo-, and mechano-chemistry are compared for organometallic nanojunctions. In the first part we provide the first direct comparison of mechanical versus thermal activation of bond breaking. Study of thiolate/copper interfacesthiolate/copper interfaces provides evidence for vastly different reaction pathways and product classes. This is understood in terms of directional mechanical manipulation of coordination numbers and system fluctuations in the process of mechanical activation. In the second part mechanically and opto-mechanically controlled azobenzene (AB) switch based on AB-gold break-junction have been studied. It was found that both cistrans and transcis mechanically driven switchings in the lowest singlet state are possible. Bidirectional optical switching of mechanically strained AB through first excited singlet state was also predicted, provided that the length of the molecule is adjusted towards the target isomer equilibrium length. The simulations reveal the paramount importance played by mechanical activation for this class of systems.


Coordination Number Excited Singlet State Compressive Regime Lower Electronic State Photochromic Molecule 
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Copyright information

© Springer-Verlag Berlin Heidelberg 2009

Authors and Affiliations

  • Martin Konôpka
    • 1
  • Robert Turanský
    • 1
  • Nikos L. Doltsinis
    • 2
    • 3
  • Dominik Marx
    • 2
  • Ivan Štich
    • 4
  1. 1.Center for Computational Materials Science Department of PhysicsSlovak University of Technology (FEI STU)81219 Bratislava
  2. 2.Lehrstuhl für Theoretische ChemieRuhr–Universitä Bochum44780 BochumGermany
  3. 3.Department of PhysicsKing’s College LondonLondonUnited Kingdom
  4. 4.Institute of PhysicsSlovak Academy of Sciences84511 BratislavaSlovakia

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